davood ajloo wrote:
I want to construct the trp file for a nanotube, I used prodrg but it
could not calculate for non flat sp2 carbon(nanotube) . I used X2top to
creating the top file from pdb (from Hyperchm), It only gave me the
connetction, no bond and angles and others parameters. I got them from
literature and put them in the top file and calculated the charge from
quantum mechanics program. In topology file the charges were oredred on
the cgnr group. It is on the basis of the group which sum of their
charges are zero. But I dont know how I order charge for nanotube.
finally how I can the topology file for carbon nanotube
with best regards
there's quite a few people simulating CNTs with GROMACS. Ask for a
topology from someone, or search the mailing list.
x2top should be able to give you a .top file including bonds and angles
etc. but not charges.
Ajloo
*/David van der Spoel <[EMAIL PROTECTED]>/* wrote:
davood ajloo wrote:
> Dear gmx-users
> I want to classifying the charge on the basis of cgnr charge
type. How I
> do it?
please explain better what you want to do.
> Thanks a lot of
> Ajloo
>
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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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